N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C28H36FN9O2 — CID 157042183

IUPACN-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCN(CCF)CC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C28H36FN9O2/c1-18(39)32-24-15-20(6-10-30-24)40-21-14-22-26(31-17-21)34-27(36(22)5)33-25-16-23(28(2,3)4)38(35-25)19-7-11-37(12-8-19)13-9-29/h6,10,14-17,19H,7-9,11-13H2,1-5H3,(H,30,32,39)(H,31,33,34,35)
InChIKeyLGCAJVAHNZFHKT-UHFFFAOYSA-N
MW549.66 g/mol
LogP4.96
Rot. Bonds8

About N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042183) has the molecular formula C28H36FN9O2 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042183
Molecular FormulaC28H36FN9O2
Molecular Weight549.66 g/mol
Exact Mass549.30
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCN(CCF)CC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C28H36FN9O2/c1-18(39)32-24-15-20(6-10-30-24)40-21-14-22-26(31-17-21)34-27(36(22)5)33-25-16-23(28(2,3)4)38(35-25)19-7-11-37(12-8-19)13-9-29/h6,10,14-17,19H,7-9,11-13H2,1-5H3,(H,30,32,39)(H,31,33,34,35)
InChIKeyLGCAJVAHNZFHKT-UHFFFAOYSA-N
XLogP4.96
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157042183) is N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCN(CCF)CC5)n4)n(C)c3c2)ccn1.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is LGCAJVAHNZFHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN9O2/c1-18(39)32-24-15-20(6-10-30-24)40-21-14-22-26(31-17-21)34-27(36(22)5)33-25-16-23(28(2,3)4)38(35-25)19-7-11-37(12-8-19)13-9-29/h6,10,14-17,19H,7-9,11-13H2,1-5H3,(H,30,32,39)(H,31,33,34,35).
What are the key properties of N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).